1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropane-1-carbaldehyde

C13H22O3 — CID 22042370

IUPAC1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropane-1-carbaldehyde
SMILESCCCCCCC1(C2(C=O)CC2)OCCO1
InChIInChI=1S/C13H22O3/c1-2-3-4-5-6-13(15-9-10-16-13)12(11-14)7-8-12/h11H,2-10H2,1H3
InChIKeyXZROBKABZSFANZ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.68
Rot. Bonds7

About 1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropane-1-carbaldehyde

1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropane-1-carbaldehyde (PubChem CID 22042370) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropane-1-carbaldehyde
PubChem CID22042370
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropane-1-carbaldehyde
SMILESCCCCCCC1(C2(C=O)CC2)OCCO1
InChIInChI=1S/C13H22O3/c1-2-3-4-5-6-13(15-9-10-16-13)12(11-14)7-8-12/h11H,2-10H2,1H3
InChIKeyXZROBKABZSFANZ-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropane-1-carbaldehyde?
The IUPAC name of 1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropane-1-carbaldehyde (CID 22042370) is 1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropane-1-carbaldehyde?
The canonical SMILES for 1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropane-1-carbaldehyde is CCCCCCC1(C2(C=O)CC2)OCCO1.
What is the InChIKey of 1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropane-1-carbaldehyde?
The InChIKey is XZROBKABZSFANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-2-3-4-5-6-13(15-9-10-16-13)12(11-14)7-8-12/h11H,2-10H2,1H3.
What are the key properties of 1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropane-1-carbaldehyde?
1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropane-1-carbaldehyde has a molecular weight of 226.32 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 22042370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).